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Chemical ID: 6121231
Chemical ID:
6121231
Name [?]:
3-benzo[1,3]dioxol-5-yl-5-[(3-hydroxyphenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
c1cc(cc(c1)O)C=C2C(=O)N(C(=S)S2)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C17H11NO4S2/c19-12-3-1-2-10(6-12)7-15-16(20)18(17(23)24-15)11-4-5-13-14(8-11)22-9-21-13/h1-8,19H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,17,18,4,8,21,23,3,16,5,19,20,9,10,13,12,7,11,24,22,14,15/rA:24nCCCCCCOCCCONCSSCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;s3;w8;s9;d10;s10;s12;d13;s9s13;s12;s16;d17;s18;d19;d16s20;s20;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11NO4S2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.20618 |
Area: | 527.586 |
Solvation: | -3.98347 |
Coulombic: | -50.9524 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 357.406 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.74 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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